(3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid

C28H31FN4O5 — CID 67362376

IUPAC(3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid
SMILESCC(C)(C)[C@@](C)(O)COc1cc(C(=O)N[C@H](CC(=O)O)Cc2ccc(C#N)cc2)nn1-c1ccccc1F
InChIInChI=1S/C28H31FN4O5/c1-27(2,3)28(4,37)17-38-24-15-22(32-33(24)23-8-6-5-7-21(23)29)26(36)31-20(14-25(34)35)13-18-9-11-19(16-30)12-10-18/h5-12,15,20,37H,13-14,17H2,1-4H3,(H,31,36)(H,34,35)/t20-,28-/m0/s1
InChIKeyTXFWZBOCDNNUNH-MMTVBGGISA-N
MW522.58 g/mol
LogP3.87
Rot. Bonds10

About (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid

(3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 67362376) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid
PubChem CID67362376
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Name(3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid
SMILESCC(C)(C)[C@@](C)(O)COc1cc(C(=O)N[C@H](CC(=O)O)Cc2ccc(C#N)cc2)nn1-c1ccccc1F
InChIInChI=1S/C28H31FN4O5/c1-27(2,3)28(4,37)17-38-24-15-22(32-33(24)23-8-6-5-7-21(23)29)26(36)31-20(14-25(34)35)13-18-9-11-19(16-30)12-10-18/h5-12,15,20,37H,13-14,17H2,1-4H3,(H,31,36)(H,34,35)/t20-,28-/m0/s1
InChIKeyTXFWZBOCDNNUNH-MMTVBGGISA-N
XLogP3.87
TPSA137.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid (CID 67362376) is (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid is CC(C)(C)[C@@](C)(O)COc1cc(C(=O)N[C@H](CC(=O)O)Cc2ccc(C#N)cc2)nn1-c1ccccc1F.
What is the InChIKey of (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid?
The InChIKey is TXFWZBOCDNNUNH-MMTVBGGISA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-27(2,3)28(4,37)17-38-24-15-22(32-33(24)23-8-6-5-7-21(23)29)26(36)31-20(14-25(34)35)13-18-9-11-19(16-30)12-10-18/h5-12,15,20,37H,13-14,17H2,1-4H3,(H,31,36)(H,34,35)/t20-,28-/m0/s1.
What are the key properties of (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid?
(3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 522.58 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-cyanophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67362376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).